N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide

C20H27F2N3O5S — CID 155370244

IUPACN-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide
SMILESCCN(C/C=C/CCS(=O)(=O)NC1(c2cccc(OCC(F)F)c2)CC1)C(=O)NC=O
InChIInChI=1S/C20H27F2N3O5S/c1-2-25(19(27)23-15-26)11-4-3-5-12-31(28,29)24-20(9-10-20)16-7-6-8-17(13-16)30-14-18(21)22/h3-4,6-8,13,15,18,24H,2,5,9-12,14H2,1H3,(H,23,26,27)/b4-3+
InChIKeyIJJQJBGPAXYBCK-ONEGZZNKSA-N
MW459.52 g/mol
LogP2.37
Rot. Bonds13

About N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide

N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide (PubChem CID 155370244) has the molecular formula C20H27F2N3O5S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide.

Molecular Properties

Compound NameN-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide
PubChem CID155370244
Molecular FormulaC20H27F2N3O5S
Molecular Weight459.52 g/mol
Exact Mass459.16
IUPAC NameN-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide
SMILESCCN(C/C=C/CCS(=O)(=O)NC1(c2cccc(OCC(F)F)c2)CC1)C(=O)NC=O
InChIInChI=1S/C20H27F2N3O5S/c1-2-25(19(27)23-15-26)11-4-3-5-12-31(28,29)24-20(9-10-20)16-7-6-8-17(13-16)30-14-18(21)22/h3-4,6-8,13,15,18,24H,2,5,9-12,14H2,1H3,(H,23,26,27)/b4-3+
InChIKeyIJJQJBGPAXYBCK-ONEGZZNKSA-N
XLogP2.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544449
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544550
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53233170
N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 57387036
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154936
(E)-N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154937
(E)-N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154938
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544357
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544450
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544549
N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544552
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544652

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide?
The IUPAC name of N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide (CID 155370244) is N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide.
What is the SMILES notation for N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide?
The canonical SMILES for N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide is CCN(C/C=C/CCS(=O)(=O)NC1(c2cccc(OCC(F)F)c2)CC1)C(=O)NC=O.
What is the InChIKey of N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide?
The InChIKey is IJJQJBGPAXYBCK-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H27F2N3O5S/c1-2-25(19(27)23-15-26)11-4-3-5-12-31(28,29)24-20(9-10-20)16-7-6-8-17(13-16)30-14-18(21)22/h3-4,6-8,13,15,18,24H,2,5,9-12,14H2,1H3,(H,23,26,27)/b4-3+.
What are the key properties of N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide?
N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide has a molecular weight of 459.52 g/mol, XLogP of 2.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-5-[[1-[3-(2,2-difluoroethoxy)phenyl]cyclopropyl]sulfamoyl]pent-2-enyl]-ethylcarbamoyl]formamide is sourced from PubChem (CID 155370244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).